LaMnO3, SrRuO3 database for force field training underlying the publication: Phase transitions of correlated and magnetic compounds: Tuning U in On-The-fly machine learning force fields simulations

This data set contains the collection of ab initio data (ML_ABN) from calculations done on LaMnO3 and SrRuO3. From the paper: Jansen T., Brocks G., Bokdam M. Phys. Rev. B 2023 These structures have been selected with the on-the-fly Machine-Learning Force Fields method as implemented in VASP 6.3:Jinnouchi R., Lahnsteiner J., Karsai F., Kresse G., Bokdam M., "Phase transitions of hybrid perovskites simulated by machine-learning force fields trained on the fly with Bayesian inference", Phys. Rev. Lett. 122, 225701, (2019) The data set is .zip file including the ML_ABN, INCAR, POSCAR, KPOINTS and ML_REG files for the following configurations:- LaMnO3 in the AFM configuration for U = 0,1,2 and 3.5 eV, - LaMnO3 with U = 3.5 eV for an intial FM and non-spin polzarized configuration. - SrRuO3 in FM configuration with U,J = 2, 0.6 eV and U = J = 0 eV FPdataviewer factsheetsA high level overview of the ML_AB databases has been generated using the open-source FPdataViewer software. Each pdf file contains statistics related to the structures, energies and forces stored in the databases. The factsheet can be used to get a quick overview of the data stored in the database.

本数据集收录了基于锰酸镧（LaMnO₃）与钌酸锶（SrRuO₃）的计算所得到的从头算（ab initio）数据（ML_ABN），其源自Jansen T.、Brocks G.、Bokdam M.发表于《物理评论B》（Phys. Rev. B）2023年的研究工作。

上述结构采用VASP 6.3中实现的即时机器学习力场（on-the-fly Machine-Learning Force Fields）方法筛选得到，对应文献为Jinnouchi R.、Lahnsteiner J.、Karsai F.、Kresse G.、Bokdam M.发表于2019年《物理评论快报》（Phys. Rev. Lett. 122, 225701）的论文《通过贝叶斯推理即时训练的机器学习力场模拟杂化钙钛矿的相变》。

本数据集为.zip压缩包，包含以下构型对应的ML_ABN、INCAR、POSCAR、KPOINTS及ML_REG文件：
- 不同U值（0、1、2及3.5 eV）下反铁磁（AFM）构型的锰酸镧（LaMnO₃）；
- U=3.5 eV时，初始铁磁（FM）且非自旋极化构型的锰酸镧（LaMnO₃）；
- 两组参数下铁磁（FM）构型的钌酸锶（SrRuO₃）：(U,J)=(2, 0.6 eV)与U=J=0 eV。

FPdataviewer数据说明书
本数据集附带使用开源FPdataViewer软件生成的ML_AB数据库高级概览文档。每份PDF文件均包含数据库中存储的结构、能量与力的相关统计信息，可用于快速了解数据库内存储的数据概况。